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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -327.0030372 | -327.3531547 | 0.3501176 | 0.0000000 | 327.3531547 | ||||||
cm-1 | 366.7 | 456.7 | -90.0 | ||||||||
eV | -8898.205 | 0.045 | -8898.160 | -8907.732 | 0.057 | -8907.676 | 9.527 | -0.011 | 9.516 | 0.000 | 8907.732 |